C_(24)团簇结构与稳定性的理论研究  

Theoretical Study on Structure and Stability of C_(24) Clusters

作　　者：武海顺[1] 贾建峰[1] 许小红[1] 

机构地区：[1]山西师范大学化学与材料科学学院,临汾041004

出　　处：《化学学报》2004年第2期105-111,共7页Acta Chimica Sinica

基　　金：教育部骨干教师基金;山西省自然科学基金 (No.2 0 0 1 1 0 1 5)资助项目

摘　　要：采用量子化学HF ,B3LYP和MP2方法 ,选用 6 3 1G ,6 3 11G ,cc pVDZ和cc pVTZ基组 ,对C2 4团簇的 6种异构体进行了优化 ,并对它们的几何构型、振动频率、核独立化学位移 (NICS)和稳定性进行了讨论 ,比较C2 4团簇各种异构体的稳定性 .研究表明 :在 6 3 11G 和cc pVDZ水平上 ,B3LYP方法给出的稳定性大小顺序分别为c >f >b >e >a >d和c >b >f >a >e >d ,MP2方法给出的稳定性大小顺序为b >c >a >e >f >d .Six isomers of C 24 clusters was studied by Hartree Fock (HF), B3LYP of density functional theory (DFT) and second order perturbation theory MP2 method with basis set of 6 31G *, 6 311G *, cc pVDZ and cc pVTZ. The geometries, vibrational frequencies, nucleus independent chemical shifts (NICS) and stabilities of the isomers were discussed. The stabilities of C 24 isomers were compared. The results indicate that the order of stabilitiy for C 24 isomers derived by B3LYP method at 6 311G * and cc pVDZ level is c>f>b>e>a>d and c>b>f>a>e>d, respectively, and that derived by MP2 method at 6 311G * and cc pVDZ leve is b>c>a>e>f>d.

关 键 词：富勒碳 碳笼 碳24团簇结构 稳定性 几何构型 振动频率 核独立化学位移 

分 类 号：O613.71[理学—无机化学]